From electronic structure to model application for alkyl cyclohexane combustion chemistry: H-atom abstraction reactions by HȮ₂radical

Abstract

Chemical kinetic studies of hydrogen atom abstraction reactions by hydroperoxyl (HȮ2) radicals from six alkyl cyclohexanes of methyl cyclohexane (MCH), ethyl cyclohexane (ECH), n-propyl cyclohexane (nPCH), iso-propyl cyclohexane, sec-butyl cyclohexane,...

Theoretical and kinetic study of the H-atom abstraction reactions by Ḣ atom from alkyl cyclohexanes

“…Thus, it is important to calculate the rate constants and rate rules of alkyl cycloalkanes accurately to improve the performance of the model. 16 As the initial pathway of fuel consumption, 16 hydrogen-atom abstraction reactions by small radicals such as : OH, : CH 3 , and : H are important reaction pathways in the consumption of many fuels 17 and have been extensively studied in the literature. 2,[18][19][20][21][22][23][24][25] Carstensen et al 2 [26][27][28] level of theory and rate constants on a per-hydrogen atom basis for primary/secondary/tertiary carbons were also recommended.…”

“…Thus, it is important to calculate the rate constants and rate rules of alkyl cycloalkanes accurately to improve the performance of the model. 16…”

“…As the initial pathway of fuel consumption, 16 hydrogen-atom abstraction reactions by small radicals such as ȮH, ĊH 3 , and Ḣ are important reaction pathways in the consumption of many fuels 17 and have been extensively studied in the literature. 2,18–25 Carstensen et al 2 provided a comprehensive database of the reaction of the Ḣ atom with alkanes (CH 4 , C 2 H 6 , C 3 H 8 , C 4 H 10 , C 5 H 12 and C 6 H 14 ), cycloalkanes (C 3 H 6 , C 4 H 8 , C 5 H 10 and C 6 H 12 ), and alkenes (C 3 H 6 , C 4 H 8 , C 5 H 10 and C 6 H 12 ) at the CCSD(T)/MP4//B3LYP/6-311G(2d,d,p) 26–28 level of theory and rate constants on a per-hydrogen atom basis for primary/secondary/tertiary carbons were also recommended.…”